REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hqu_1_S DATA FIRST_RESID 568 DATA SEQUENCE MDDDFQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 568 M HA 0.000 nan 4.480 nan 0.000 0.227 568 M C 0.000 176.316 176.300 0.027 0.000 1.140 568 M CA 0.000 55.311 55.300 0.018 0.000 0.988 568 M CB 0.000 32.609 32.600 0.015 0.000 1.302 569 D N 2.176 122.594 120.400 0.031 0.000 2.488 569 D HA 0.188 4.828 4.640 -0.000 0.000 0.238 569 D C -0.845 175.495 176.300 0.067 0.000 1.138 569 D CA 0.589 54.617 54.000 0.047 0.000 0.873 569 D CB 0.521 41.347 40.800 0.044 0.000 1.183 569 D HN 0.492 nan 8.370 nan 0.000 0.458 570 D N 1.092 121.554 120.400 0.103 0.000 2.414 570 D HA 0.073 4.713 4.640 -0.000 0.000 0.242 570 D C 0.080 176.502 176.300 0.203 0.000 1.129 570 D CA 0.353 54.443 54.000 0.150 0.000 0.885 570 D CB 0.773 41.732 40.800 0.264 0.000 1.198 570 D HN 0.173 nan 8.370 nan 0.000 0.437 571 D N 1.338 121.814 120.400 0.127 0.000 2.391 571 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 571 D C -1.276 175.063 176.300 0.064 0.000 1.069 571 D CA -0.501 53.580 54.000 0.134 0.000 0.831 571 D CB 0.645 41.468 40.800 0.038 0.000 1.204 571 D HN 0.038 nan 8.370 nan 0.000 0.503 572 F N 1.851 121.801 119.950 -0.000 0.000 2.469 572 F HA 0.225 4.752 4.527 -0.000 0.000 0.332 572 F C 1.516 177.316 175.800 -0.000 0.000 1.103 572 F CA -0.725 57.275 58.000 -0.000 0.000 0.979 572 F CB 1.979 40.979 39.000 -0.000 0.000 1.137 572 F HN 0.204 nan 8.300 nan 0.000 0.463 573 Q N 3.658 123.504 119.800 0.075 0.000 2.547 573 Q HA 0.140 4.480 4.340 -0.000 0.000 0.217 573 Q C 0.217 176.257 176.000 0.068 0.000 0.978 573 Q CA 0.302 56.134 55.803 0.049 0.000 0.962 573 Q CB -0.378 28.361 28.738 0.003 0.000 0.990 573 Q HN 0.763 nan 8.270 nan 0.000 0.538 574 L N 0.000 121.286 121.223 0.105 0.000 2.949 574 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 574 L CA 0.000 54.885 54.840 0.074 0.000 0.813 574 L CB 0.000 42.087 42.059 0.047 0.000 0.961 574 L HN 0.000 nan 8.230 nan 0.000 0.502